N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide

C13H11FN2O5S — CID 29457191

IUPACN-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCc1ccc(F)cc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O5S/c1-8-2-3-9(14)6-11(8)15-22(20,21)10-4-5-13(17)12(7-10)16(18)19/h2-7,15,17H,1H3
InChIKeyYAMSIVJYVFLOFJ-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.55
Rot. Bonds4

About N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 29457191) has the molecular formula C13H11FN2O5S and a molecular weight of 326.31 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID29457191
Molecular FormulaC13H11FN2O5S
Molecular Weight326.31 g/mol
Exact Mass326.04
IUPAC NameN-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCc1ccc(F)cc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O5S/c1-8-2-3-9(14)6-11(8)15-22(20,21)10-4-5-13(17)12(7-10)16(18)19/h2-7,15,17H,1H3
InChIKeyYAMSIVJYVFLOFJ-UHFFFAOYSA-N
XLogP2.55
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 29457191) is N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is Cc1ccc(F)cc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is YAMSIVJYVFLOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O5S/c1-8-2-3-9(14)6-11(8)15-22(20,21)10-4-5-13(17)12(7-10)16(18)19/h2-7,15,17H,1H3.
What are the key properties of N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 326.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 29457191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).